| 排序 | 催化剂 | Ebind(eV) | 金属电荷(e) | d带中心 | 电负性 | Eads(O2-side) | Eads(O2-end) | Eads(O) | Eads(NO) | CIF Download |
| 401 | Co1S1C1N2-hex | -6.56 | -0.73 | -0.87 | 6.51 | — | -0.61 | 0.13 | -1.79 | Download |
| 402 | Co1S1C1N2-pen | -7.01 | -0.71 | -0.85 | 6.51 | -0.39 | -0.54 | -0.09 | -1.55 | Download |
| 403 | Co1N1C1P2-opp | -5.22 | -0.42 | -0.95 | 5.64 | — | — | — | — | Download |
| 404 | Co1N1C1P2-hex | -6.57 | -0.44 | -1.09 | 5.64 | -0.89 | -0.74 | -0.45 | -1.75 | Download |
| 405 | Co1N1C1P2-pen | -5.46 | -0.36 | -1.12 | 5.64 | -0.65 | -0.61 | -0.47 | -1.80 | Download |
| 406 | Co1P1N1C2-opp | -6.45 | -0.59 | -0.99 | 5.89 | -1.20 | -0.89 | -0.79 | -2.50 | Download |
| 407 | Co1P1N1C2-hex | -6.44 | -0.63 | -0.87 | 5.89 | -1.04 | -0.89 | -0.73 | -2.42 | Download |
| 408 | Co1P1N1C2-pen | -6.18 | -0.60 | -1.12 | 5.89 | -1.02 | -0.61 | -1.42 | -2.43 | Download |
| 409 | Co1P1C1N2-opp | -6.83 | -0.64 | -0.80 | 6.24 | -0.35 | — | -1.45 | -1.46 | Download |
| 410 | Co1P1C1N2-hex | -5.62 | -0.65 | -1.09 | 6.24 | -0.92 | -0.73 | -1.21 | -2.39 | Download |
| 411 | Co1P1C1N2-pen | -6.82 | -0.65 | -0.58 | 6.24 | -0.65 | -0.56 | -1.77 | -1.82 | Download |
| 412 | Co1N1C1O2-opp | -5.29 | -0.74 | -0.63 | 7.39 | — | -0.66 | -0.62 | -1.70 | Download |
| 413 | Co1N1C1O2-hex | -5.66 | -0.73 | -1.02 | 7.39 | — | -0.81 | -0.95 | -1.80 | Download |
| 414 | Co1N1C1O2-pen | -5.34 | -0.70 | -0.58 | 7.39 | — | -0.72 | -0.63 | -1.73 | Download |
| 415 | Co1O1N1C2-opp | -7.03 | -0.78 | -0.56 | 6.77 | -1.22 | -1.19 | -1.04 | -2.43 | Download |
| 416 | Co1O1N1C2-hex | -6.34 | -0.69 | -0.56 | 6.77 | — | -0.91 | -0.95 | -2.17 | Download |
| 417 | Co1O1N1C2-pen | -7.52 | -0.80 | -0.81 | 6.77 | — | -0.91 | -0.83 | -2.20 | Download |
| 418 | Co1O1C1N2-opp | -6.91 | -0.78 | -0.85 | 7.11 | — | -0.72 | -0.36 | -1.82 | Download |
| 419 | Co1O1C1N2-hex | -6.86 | -0.93 | -1.02 | 7.11 | — | -0.97 | -0.36 | -2.07 | Download |
| 420 | Co1O1C1N2-pen | -6.76 | -0.78 | -0.87 | 7.11 | — | -0.83 | -0.51 | -1.81 | Download |
| 421 | Co1N1C1B2-opp | -5.08 | -0.31 | -0.72 | 5.43 | — | — | — | — | Download |
| 422 | Co1N1C1B2-hex | -7.52 | -0.56 | -0.92 | 5.43 | -1.18 | -1.15 | -3.29 | -2.38 | Download |
| 423 | Co1N1C1B2-pen | -5.08 | -0.26 | -0.68 | 5.43 | — | — | — | — | Download |
| 424 | Co1B1N1C2-opp | -6.31 | -0.56 | -0.98 | 5.79 | -1.24 | -1.41 | -3.19 | -2.48 | Download |
| 425 | Co1B1N1C2-hex | -6.13 | -0.52 | -0.98 | 5.79 | -1.13 | -1.09 | -3.43 | -2.35 | Download |
| 426 | Co1B1N1C2-pen | -6.51 | -0.58 | -1.10 | 5.79 | -1.17 | -1.10 | -1.15 | -2.24 | Download |
| 427 | Co1B1C1N2-opp | -6.50 | -0.57 | -0.82 | 6.13 | -1.13 | -1.11 | -3.06 | -2.29 | Download |
| 428 | Co1B1C1N2-hex | -6.10 | -0.64 | -0.99 | 6.13 | -1.30 | -1.25 | -2.71 | -2.54 | Download |
| 429 | Co1B1C1N2-pen | -6.35 | -0.61 | -0.89 | 6.13 | -1.43 | -1.35 | -3.48 | -2.69 | Download |
| 430 | Co1O3S1 | -1.70 | -0.69 | -0.95 | 7.69 | — | — | — | — | Download |
| 431 | Co1O2S2-opp | -2.31 | -0.67 | -1.32 | 7.09 | — | — | — | — | Download |
| 432 | Co1O2S2-hex | -2.36 | -0.49 | -0.99 | 7.09 | — | — | — | — | Download |
| 433 | Co1O2S2-pen | -2.36 | -0.51 | -0.84 | 7.09 | — | — | — | — | Download |
| 434 | Co1O1S3 | -2.53 | -0.42 | -1.35 | 6.49 | — | — | — | — | Download |
| 435 | Co1O3P1 | -2.26 | -0.58 | -0.78 | 7.42 | — | — | — | — | Download |
| 436 | Co1O2P2-opp | -3.05 | -0.47 | -1.32 | 6.55 | — | — | — | — | Download |
| 437 | Co1O2P2-hex | -3.29 | -0.39 | -1.03 | 6.55 | — | — | — | — | Download |
| 438 | Co1O2P2-pen | -3.77 | -0.34 | -1.05 | 6.55 | — | — | — | — | Download |
| 439 | Co1O1P3 | -4.59 | -0.24 | -1.17 | 5.67 | — | — | — | — | Download |
| 440 | Co1O3B1 | -3.08 | -0.43 | -0.89 | 7.32 | — | — | — | — | Download |
| 441 | Co1O2B2-opp | -4.44 | -0.28 | -0.82 | 6.34 | — | — | — | — | Download |
| 442 | Co1O2B2-hex | -2.89 | -0.33 | -1.13 | 6.34 | — | — | — | — | Download |
| 443 | Co1O2B2-pen | -4.59 | -0.28 | -0.82 | 6.34 | — | — | — | — | Download |
| 444 | Co1O1B3 | -4.50 | -0.14 | -0.90 | 5.36 | — | — | — | — | Download |
| 445 | Co1N1S3 | -4.07 | -0.45 | -1.22 | 6.21 | — | — | — | — | Download |
| 446 | Co1N2S2-opp | -4.39 | -0.60 | -1.20 | 6.53 | — | — | — | — | Download |
| 447 | Co1N2S2-hex | -5.61 | -0.60 | -0.76 | 6.53 | -0.30 | -0.58 | -0.23 | -1.71 | Download |
| 448 | Co1N2S2-pen | -5.34 | -0.58 | -0.95 | 6.53 | — | -0.61 | -0.26 | -1.33 | Download |
| 449 | Co1N3S1 | -6.13 | -0.72 | -0.70 | 6.85 | -0.32 | -0.51 | 0.25 | -1.34 | Download |
| 450 | Co1N1P3 | -5.58 | -0.28 | -1.54 | 5.39 | -0.34 | -0.46 | -0.12 | -1.58 | Download |
| 451 | Co1N2P2-opp | -5.38 | -0.51 | -1.06 | 5.99 | -0.84 | -0.76 | -0.34 | -1.72 | Download |
| 452 | Co1N2P2-hex | -5.14 | -0.48 | -1.21 | 5.99 | — | — | — | — | Download |
| 453 | Co1N2P2-pen | -5.69 | -0.43 | -1.13 | 5.99 | — | -0.69 | -0.10 | -1.50 | Download |
| 454 | Co1N3P1 | -6.05 | -0.72 | -0.87 | 6.58 | -0.24 | -0.46 | -0.11 | -1.42 | Download |
| 455 | Co1N1O3 | -2.52 | -0.77 | -0.93 | 8.02 | — | — | — | — | Download |
| 456 | Co1N2O2-opp | -4.12 | -0.79 | -0.98 | 7.74 | — | — | — | — | Download |
| 457 | Co1N2O2-hex | -4.74 | -0.80 | -0.78 | 7.74 | — | — | — | — | Download |
| 458 | Co1N2O2-pen | -4.11 | -0.79 | -0.93 | 7.74 | — | — | — | — | Download |
| 459 | Co1N3O1 | -6.16 | -0.82 | -0.82 | 7.46 | — | -0.52 | -0.11 | -1.43 | Download |
| 460 | Co1N1B3 | -5.34 | -0.25 | -0.90 | 5.08 | -1.98 | -1.25 | -3.44 | -2.75 | Download |
| 461 | Co1N2B2-opp | -5.23 | -0.36 | -0.91 | 5.78 | — | — | — | — | Download |
| 462 | Co1N2B2-hex | -6.77 | -0.61 | -0.83 | 5.78 | -1.53 | -1.48 | -1.49 | -2.64 | Download |
| 463 | Co1N2B2-pen | -5.09 | -0.30 | -0.95 | 5.78 | — | — | — | — | Download |
| 464 | Co1N3B1 | -5.86 | -0.63 | -0.76 | 6.48 | -1.24 | -1.22 | -3.01 | -2.72 | Download |
| 465 | Co1S4 | -4.27 | -0.33 | -0.98 | 5.89 | — | — | — | — | Download |
| 466 | Co1S3C1 | -5.61 | -0.38 | -0.97 | 5.87 | -0.38 | -0.52 | 0.02 | -1.45 | Download |
| 467 | Co1S2C2-opp | -5.75 | -0.58 | -1.19 | 5.85 | -1.04 | -0.83 | -0.50 | -2.26 | Download |
| 468 | Co1S2C2-hex | -6.53 | -0.48 | -0.86 | 5.85 | — | -0.88 | -0.95 | -2.05 | Download |
| 469 | Co1S2C2-pen | -5.47 | -0.62 | -1.04 | 5.85 | -0.69 | -0.70 | -0.36 | -2.08 | Download |
| 470 | Co1S1C3 | -6.78 | -0.70 | -0.96 | 5.82 | -1.11 | -0.81 | -0.76 | -2.34 | Download |
| 471 | Co1P4 | -6.20 | -0.02 | -1.32 | 4.80 | — | -0.54 | 0.15 | -1.58 | Download |
| 472 | Co1P3C1 | -6.09 | -0.21 | -1.22 | 5.05 | -0.29 | -0.44 | -0.17 | -1.52 | Download |
| 473 | Co1P2C2-opp | -5.09 | -0.42 | -1.19 | 5.30 | — | — | — | — | Download |
| 474 | Co1P2C2-hex | -6.22 | -0.44 | -1.11 | 5.30 | -1.59 | -1.30 | -0.89 | -2.62 | Download |
| 475 | Co1P2C2-pen | -5.73 | -0.36 | -1.36 | 5.30 | -0.55 | -0.44 | -0.60 | -2.09 | Download |
| 476 | Co1P1C3 | -6.07 | -0.57 | -1.15 | 5.55 | -1.20 | -1.10 | -1.44 | -2.43 | Download |
| 477 | Co1O4 | -0.89 | -0.80 | -1.07 | 8.30 | — | — | — | — | Download |
| 478 | Co1O3C1 | -4.02 | -0.69 | -0.74 | 7.67 | — | — | — | — | Download |
| 479 | Co1O2C2-opp | -6.03 | -0.84 | -1.01 | 7.05 | -0.78 | -0.96 | -0.89 | -2.18 | Download |
| 480 | Co1O2C2-hex | -5.16 | -0.63 | -0.77 | 7.05 | — | — | — | — | Download |
| 481 | Co1O2C2-pen | -6.36 | -0.77 | -0.96 | 7.05 | -1.09 | -0.67 | -0.58 | -2.23 | Download |
| 482 | Co1O1C3 | -6.85 | -0.78 | -1.04 | 6.43 | -1.48 | -1.19 | -1.21 | -2.70 | Download |
| 483 | Co1B4 | -5.20 | -0.14 | -1.12 | 4.38 | — | — | — | — | Download |
| 484 | Co1B3C1 | -5.19 | -0.24 | -0.85 | 4.73 | — | — | — | — | Download |
| 485 | Co1B2C2-opp | -4.96 | -0.29 | -0.75 | 5.09 | — | — | — | — | Download |
| 486 | Co1B2C2-hex | -6.48 | -0.47 | -0.80 | 5.09 | -1.52 | -1.02 | — | -2.17 | Download |
| 487 | Co1B2C2-pen | -4.74 | -0.30 | -0.71 | 5.09 | — | — | — | — | Download |
| 488 | Co1B1C3 | -5.95 | -0.47 | -0.89 | 5.45 | -1.49 | -0.91 | -2.95 | -2.06 | Download |
| 489 | Fe1O1C1S2-opp | -3.60 | -0.59 | -0.68 | 5.59 | — | — | — | — | Download |
| 490 | Fe1O1C1S2-hex | -4.22 | -0.72 | -0.92 | 5.59 | — | — | — | — | Download |
| 491 | Fe1O1C1S2-pen | -3.97 | -0.61 | -0.90 | 5.59 | — | — | — | — | Download |
| 492 | Fe1S1O1C2-opp | -4.74 | -0.76 | -0.56 | 5.57 | — | — | — | — | Download |
| 493 | Fe1S1O1C2-hex | -5.27 | -0.86 | -1.07 | 5.57 | -1.86 | -1.24 | -1.86 | -2.70 | Download |
| 494 | Fe1S1O1C2-pen | -5.61 | -0.75 | -0.49 | 5.57 | -1.30 | -0.99 | -1.59 | -2.54 | Download |
| 495 | Fe1S1C1O2-opp | -3.76 | -0.86 | -0.99 | 6.11 | — | — | — | — | Download |
| 496 | Fe1S1C1O2-hex | -3.55 | -0.77 | -0.93 | 6.11 | — | — | — | — | Download |
| 497 | Fe1S1C1O2-pen | -4.21 | -0.79 | -0.86 | 6.11 | — | — | — | — | Download |
| 498 | Fe1O1C1P2-opp | -3.88 | -0.66 | -1.00 | 5.12 | — | — | — | — | Download |
| 499 | Fe1O1C1P2-hex | -4.27 | -0.55 | -0.67 | 5.12 | — | — | — | — | Download |
| 500 | Fe1O1C1P2-pen | -4.03 | -0.58 | -0.97 | 5.12 | — | — | — | — | Download |